Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 5 of 5 for “"Binding hot spots"”.
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Study of macromolecular interactions using computational solvent mapping
The term "binding hot spots" refers to regions of a protein surface with large contributions to the binding free energy. Computational solvent mapping serves as an analog to the major experimental techniques developed for the identification of such hot spots using X-ray and nuclear magnetic …
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Detection and analysis of binding sites and protein-ligand interactions
Detection and analysis of protein-ligand binding sites is an important area of research in drug discovery. The FTMap web server is an established computational method for detection of binding hot spots, or regions on the protein surface that contribute disproportionately to the ligand binding free …
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Analysis of molecular interactions in the presence of side chain flexibility
… applied to sample ensembles of interactions on binding pathways, showing agreement with experimental measures of encounter complexes. A novel algorithm for the prediction of antibody-antigen complexes has been developed, accounting for the asymmetry of these interactions to significantly improve …
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Structural Modes in Proteins: A Case Study in the PDZ Domain
… communication, enzymatic activity, and ligand-binding hot-spots. In addition, this architecture is likely to be a consequence of evolutionary selection and necessary in order to maintain viability while undergoing mutation and adaptation. Herein, I demonstrate the existence of a heterogeneous …
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Rational Development of New Inhibitors of Lipoteichoic Acid Synthase
… 1771 was able to deplete LTA production, the binding mechanism of 1771 to eLtaS remains unknown. Additionally, 1771 could only prolong the survival of infected mice temporarily because of its in vivo instability. Therefore, the need for finding more potent and metabolically stable inhibitors …